N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

C15H19Br2NO2 — CID 80602679

IUPACN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCOc1c(Br)cc(Br)cc1CNC1CC2CCC1O2
InChIInChI=1S/C15H19Br2NO2/c1-2-19-15-9(5-10(16)6-12(15)17)8-18-13-7-11-3-4-14(13)20-11/h5-6,11,13-14,18H,2-4,7-8H2,1H3
InChIKeyRDELCKQPPHSFOH-UHFFFAOYSA-N
MW405.13 g/mol
LogP4.02
Rot. Bonds5

About N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine

N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (PubChem CID 80602679) has the molecular formula C15H19Br2NO2 and a molecular weight of 405.13 g/mol. Its IUPAC name is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.

Molecular Properties

Compound NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
PubChem CID80602679
Molecular FormulaC15H19Br2NO2
Molecular Weight405.13 g/mol
Exact Mass402.98
IUPAC NameN-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
SMILESCCOc1c(Br)cc(Br)cc1CNC1CC2CCC1O2
InChIInChI=1S/C15H19Br2NO2/c1-2-19-15-9(5-10(16)6-12(15)17)8-18-13-7-11-3-4-14(13)20-11/h5-6,11,13-14,18H,2-4,7-8H2,1H3
InChIKeyRDELCKQPPHSFOH-UHFFFAOYSA-N
XLogP4.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.13
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine with MolForge

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601706
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601911
4-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 62320717
1-(3,5-dibromo-2-ethoxyphenyl)-N-methylmethanamine
CID 4717481
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222615
1-cyclohexyl-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]methanamine
CID 43220452
N-[(4-ethoxy-3-methoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601702
N-[(3,5-dibromo-2-propoxyphenyl)methyl]cyclopropanamine
CID 29225012
5-bromo-2-chloro-N-[(3,5-dibromo-2-ethoxyphenyl)methyl]aniline
CID 63477755
N-(1-benzofuran-3-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80714828
4-[[(3,5-dibromo-2-ethoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 106127186
5-[(3,5-dibromo-2-ethoxyphenyl)methylamino]piperidin-2-one
CID 63378552

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The IUPAC name of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine (CID 80602679) is N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine.
What is the SMILES notation for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The canonical SMILES for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is CCOc1c(Br)cc(Br)cc1CNC1CC2CCC1O2.
What is the InChIKey of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
The InChIKey is RDELCKQPPHSFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO2/c1-2-19-15-9(5-10(16)6-12(15)17)8-18-13-7-11-3-4-14(13)20-11/h5-6,11,13-14,18H,2-4,7-8H2,1H3.
What are the key properties of N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine?
N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine has a molecular weight of 405.13 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dibromo-2-ethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine is sourced from PubChem (CID 80602679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).